6,7-difluoro-1,3,8-tri(propan-2-yl)cinnolin-4-one

C17H22F2N2O — CID 176762615

IUPAC6,7-difluoro-1,3,8-tri(propan-2-yl)cinnolin-4-one
SMILESCC(C)c1nn(C(C)C)c2c(C(C)C)c(F)c(F)cc2c1=O
InChIInChI=1S/C17H22F2N2O/c1-8(2)13-14(19)12(18)7-11-16(13)21(10(5)6)20-15(9(3)4)17(11)22/h7-10H,1-6H3
InChIKeyWKWSDBJSBJTPPV-UHFFFAOYSA-N
MW308.37 g/mol
LogP4.50
Rot. Bonds3

About 6,7-difluoro-1,3,8-tri(propan-2-yl)cinnolin-4-one

6,7-difluoro-1,3,8-tri(propan-2-yl)cinnolin-4-one (PubChem CID 176762615) has the molecular formula C17H22F2N2O and a molecular weight of 308.37 g/mol. Its IUPAC name is 6,7-difluoro-1,3,8-tri(propan-2-yl)cinnolin-4-one.

Molecular Properties

Compound Name6,7-difluoro-1,3,8-tri(propan-2-yl)cinnolin-4-one
PubChem CID176762615
Molecular FormulaC17H22F2N2O
Molecular Weight308.37 g/mol
Exact Mass308.17
IUPAC Name6,7-difluoro-1,3,8-tri(propan-2-yl)cinnolin-4-one
SMILESCC(C)c1nn(C(C)C)c2c(C(C)C)c(F)c(F)cc2c1=O
InChIInChI=1S/C17H22F2N2O/c1-8(2)13-14(19)12(18)7-11-16(13)21(10(5)6)20-15(9(3)4)17(11)22/h7-10H,1-6H3
InChIKeyWKWSDBJSBJTPPV-UHFFFAOYSA-N
XLogP4.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-(Trifluoromethyl)phenyl]methyl]cinnolin-4-one
CID 8834315
1-Ethyl-6,7-difluoro-4-oxocinnoline-3-carbonitrile
CID 23117754
1-[(2,4-Difluorophenyl)methyl]-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one
CID 25264957
1-[(2,4-Difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one
CID 44608664
1-[(2,4-Difluorophenyl)methyl]-3-(3-propan-2-ylphenyl)cinnolin-4-one
CID 44608828
1-[(2,4-Difluorophenyl)methyl]-3-(2-fluoro-3-methylphenyl)cinnolin-4-one
CID 44609148
1-[(2,4-Difluorophenyl)methyl]-3-(4-methylphenyl)cinnolin-4-one
CID 44609311
1-[(2,4-Difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one
CID 44609312
1-[(2-Fluoro-4-methylphenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]cinnolin-4-one
CID 44609625
1-[(2,4-Difluorophenyl)methyl]-3-(2-fluoro-4-methylphenyl)cinnolin-4-one
CID 44609627
1-[(4-Fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one
CID 44609777
1-[(2,4-Difluorophenyl)methyl]-3-(3-fluorophenyl)cinnolin-4-one
CID 44609778

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-1,3,8-tri(propan-2-yl)cinnolin-4-one?
The IUPAC name of 6,7-difluoro-1,3,8-tri(propan-2-yl)cinnolin-4-one (CID 176762615) is 6,7-difluoro-1,3,8-tri(propan-2-yl)cinnolin-4-one.
What is the SMILES notation for 6,7-difluoro-1,3,8-tri(propan-2-yl)cinnolin-4-one?
The canonical SMILES for 6,7-difluoro-1,3,8-tri(propan-2-yl)cinnolin-4-one is CC(C)c1nn(C(C)C)c2c(C(C)C)c(F)c(F)cc2c1=O.
What is the InChIKey of 6,7-difluoro-1,3,8-tri(propan-2-yl)cinnolin-4-one?
The InChIKey is WKWSDBJSBJTPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O/c1-8(2)13-14(19)12(18)7-11-16(13)21(10(5)6)20-15(9(3)4)17(11)22/h7-10H,1-6H3.
What are the key properties of 6,7-difluoro-1,3,8-tri(propan-2-yl)cinnolin-4-one?
6,7-difluoro-1,3,8-tri(propan-2-yl)cinnolin-4-one has a molecular weight of 308.37 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-1,3,8-tri(propan-2-yl)cinnolin-4-one is sourced from PubChem (CID 176762615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).